N-[[3-(2-methylphenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine

C21H33N5 — CID 72543951

IUPACN-[[3-(2-methylphenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCc1ccccc1-c1nn(C(C)C)cc1CNCCN1CCN(C)CC1
InChIInChI=1S/C21H33N5/c1-17(2)26-16-19(21(23-26)20-8-6-5-7-18(20)3)15-22-9-10-25-13-11-24(4)12-14-25/h5-8,16-17,22H,9-15H2,1-4H3
InChIKeyLBWAJPQTUQPSEV-UHFFFAOYSA-N
MW355.53 g/mol
LogP2.78
Rot. Bonds7

About N-[[3-(2-methylphenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine

N-[[3-(2-methylphenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (PubChem CID 72543951) has the molecular formula C21H33N5 and a molecular weight of 355.53 g/mol. Its IUPAC name is N-[[3-(2-methylphenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[3-(2-methylphenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
PubChem CID72543951
Molecular FormulaC21H33N5
Molecular Weight355.53 g/mol
Exact Mass355.27
IUPAC NameN-[[3-(2-methylphenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCc1ccccc1-c1nn(C(C)C)cc1CNCCN1CCN(C)CC1
InChIInChI=1S/C21H33N5/c1-17(2)26-16-19(21(23-26)20-8-6-5-7-18(20)3)15-22-9-10-25-13-11-24(4)12-14-25/h5-8,16-17,22H,9-15H2,1-4H3
InChIKeyLBWAJPQTUQPSEV-UHFFFAOYSA-N
XLogP2.78
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylphenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The IUPAC name of N-[[3-(2-methylphenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (CID 72543951) is N-[[3-(2-methylphenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-[[3-(2-methylphenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-[[3-(2-methylphenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is Cc1ccccc1-c1nn(C(C)C)cc1CNCCN1CCN(C)CC1.
What is the InChIKey of N-[[3-(2-methylphenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The InChIKey is LBWAJPQTUQPSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5/c1-17(2)26-16-19(21(23-26)20-8-6-5-7-18(20)3)15-22-9-10-25-13-11-24(4)12-14-25/h5-8,16-17,22H,9-15H2,1-4H3.
What are the key properties of N-[[3-(2-methylphenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
N-[[3-(2-methylphenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine has a molecular weight of 355.53 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylphenyl)-1-propan-2-ylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 72543951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).